New #compchem paper out in MLST. We study the transferability of both invariant and equivariant neural networks when training these either exclusively on total molecular energies or in combination with data from different atomic partitioning schemes: iopscience.iop.org/article/10.1... - ThreadSky

januseriksen.bsky.social • 82 days ago

New #compchem paper out in MLST. We study the transferability of both invariant and equivariant neural networks when training these either exclusively on total molecular energies or in combination with data from different atomic partitioning schemes:

https://iopscience.iop.org/article/10.1088/2632-2153/ad9709

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